Details of the Drug

General Information of Drug (ID: DMINM2D)

• Drug Name: carvacrol
• Synonyms: CARVACROL; 5-Isopropyl-2-methylphenol; 499-75-2; Isopropyl-o-cresol; Karvakrol; o-Thymol; Antioxine; 5-Isopropyl-o-cresol; 2-p-Cymenol; 2-Hydroxy-p-cymene; Isothymol; Phenol, 2-methyl-5-(1-methylethyl)-; p-Cymen-2-ol; 2-Methyl-5-isopropylphenol; 3-Isopropyl-6-methylphenol; p-Cymene, 2-hydroxy-; 5-Isopropyl-2-methyl-phenol; 2-Methyl-5-(Propan-2-Yl)Phenol; 2-Methyl-5-(1-methylethyl)phenol; o-Cresol, 5-isopropyl-; 1-Hydroxy-2-methyl-5-isopropylbenzene; 6-Methyl-3-isopropylphenol; Phenol, 5-isopropyl-2-methyl-; Cymene-2-ol, p-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 150.22
  Topological Polar Surface Area (xlogp); 3.1
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C10H14O
  IUPAC Name: 2-methyl-5-propan-2-ylphenol
  Canonical SMILES: CC1=C(C=C(C=C1)C(C)C)O
  InChI: InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3
  InChIKey: RECUKUPTGUEGMW-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10364
  ChEBI ID: CHEBI:3440
  CAS Number: 499-75-2
  DrugBank ID: DB16404
  TTD ID: D07JDC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Long transient receptor potential channel 7 (TRPM7)	TTFPVZO	TRPM7_HUMAN	Blocker (channel blocker)	[2]
Transient receptor potential cation channel V3 (TRPV3)	TT946IA	TRPV3_HUMAN	Activator	[3]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Transient receptor potential cation channel V3 (TRPV3)	DTT	TRPV3	7.58E-01	5.28E-03	0.05

References

• [1] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2497).
• [2] Carvacrol is a novel inhibitor of Drosophila TRPL and mammalian TRPM7 channels. Cell Calcium. 2009 Mar;45(3):300-9.
• [3] Oregano, thyme and clove-derived flavors and skin sensitizers activate specific TRP channels. Nat Neurosci. 2006 May;9(5):628-35.
• [4] LTRPC7 is a Mg.ATP-regulated divalent cation channel required for cell viability. Nature. 2001 May 31;411(6837):590-5.
• [5] The TRPM7 channel is inactivated by PIP(2) hydrolysis. Nat Cell Biol. 2002 May;4(5):329-36.
• [6] Waixenicin A inhibits cell proliferation through magnesium-dependent block of transient receptor potential melastatin 7 (TRPM7) channels. J Biol Chem. 2011 Nov 11;286(45):39328-35.
• [7] Pharmacological profiling of the TRPV3 channel in recombinant and native assays. Br J Pharmacol. 2014 May;171(10):2631-44.
• [8] 2-aminoethoxydiphenyl borate activates and sensitizes the heat-gated ion channel TRPV3. J Neurosci. 2004 Jun 2;24(22):5177-82.
• [9] Biphasic currents evoked by chemical or thermal activation of the heat-gated ion channel, TRPV3. J Biol Chem. 2005 Apr 22;280(16):15928-41.
• [10] Citral sensing by Transient [corrected] receptor potential channels in dorsal root ganglion neurons. PLoS One. 2008 May 7;3(5):e2082.
• [11] 17(R)-resolvin D1 specifically inhibits transient receptor potential ion channel vanilloid 3 leading to peripheral antinociception. Br J Pharmacol. 2012 Feb;165(3):683-92.
• [12] More than cool: promiscuous relationships of menthol and other sensory compounds. Mol Cell Neurosci. 2006 Aug;32(4):335-43.
• [13] Monoterpenoid agonists of TRPV3. Br J Pharmacol. 2007 Jun;151(4):530-40.
• [14] Cannabinoid actions at TRPV channels: effects on TRPV3 and TRPV4 and their potential relevance to gastrointestinal inflammation. Acta Physiol (Oxf). 2012 Feb;204(2):255-66.